Gibberellin A29
| Internal ID | c2dc66f8-8fe6-4f27-b2d1-7c9a030acaf9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C19-gibberellins > C19-gibberellin 6-carboxylic acids |
| IUPAC Name | (1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| SMILES (Canonical) | CC12CC(CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O |
| SMILES (Isomeric) | C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O |
| InChI | InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 |
| InChI Key | BKBYHSYZKIAJDA-WWSAFQOPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 29774-53-6 |
| (1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| GA29 |
| CHEBI:28040 |
| C06096 |
| Q27103470 |
| (1R,2R,5S,8S,9S,10R,11R,13R)-5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid |
| 3beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibbane-10beta-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9225 | 92.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5374 | 53.74% |
| BSEP inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | - | 0.8966 | 89.66% |
| P-glycoprotein substrate | - | 0.7668 | 76.68% |
| CYP3A4 substrate | + | 0.6340 | 63.40% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.7141 | 71.41% |
| CYP2C9 inhibition | - | 0.8848 | 88.48% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.8019 | 80.19% |
| CYP2C8 inhibition | - | 0.7270 | 72.70% |
| CYP inhibitory promiscuity | - | 0.9525 | 95.25% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4432 | 44.32% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8956 | 89.56% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7471 | 74.71% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.7876 | 78.76% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6284 | 62.84% |
| Acute Oral Toxicity (c) | IV | 0.4682 | 46.82% |
| Estrogen receptor binding | + | 0.8482 | 84.82% |
| Androgen receptor binding | + | 0.5711 | 57.11% |
| Thyroid receptor binding | + | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.7010 | 70.10% |
| Aromatase binding | + | 0.6397 | 63.97% |
| PPAR gamma | - | 0.6234 | 62.34% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.27% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.81% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.34% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.13% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.84% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.28% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.89% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.44% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 14605548 |
| NPASS | NPC278021 |
| LOTUS | LTS0250023 |
| wikiData | Q27103470 |